5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

C40H50FN13O6 — CID 167283010

About 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 167283010) has the molecular formula C40H50FN13O6 and a molecular weight of 827.92 g/mol. Its IUPAC name is 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 167283010
• Molecular Formula: C40H50FN13O6
• Molecular Weight: 827.92 g/mol
• Exact Mass: 827.40
• IUPAC Name: 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• SMILES: CN1CCN([C@@H]2CCCN(c3nnc(C(N)=O)c(Nc4ccc(N5CCN(CC6CCN(c7ccc(NC8CCC(=O)NC8=O)c8c7OCO8)C6)CC5)c(F)c4)n3)C2)C1=O
• InChI: InChI=1S/C40H50FN13O6/c1-49-13-18-54(40(49)58)26-3-2-11-53(22-26)39-46-37(33(36(42)56)47-48-39)43-25-4-7-30(27(41)19-25)51-16-14-50(15-17-51)20-24-10-12-52(21-24)31-8-5-28(34-35(31)60-23-59-34)44-29-6-9-32(55)45-38(29)57/h4-5,7-8,19,24,26,29,44H,2-3,6,9-18,20-23H2,1H3,(H2,42,56)(H,43,46,48)(H,45,55,57)/t24?,26-,29?/m1/s1
• InChIKey: SMSZNPUDTOCDOY-KLBSBCFPSA-N
• XLogP: 1.78
• TPSA: 206.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.92
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (CID 167283010) is 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is CN1CCN([C@@H]2CCCN(c3nnc(C(N)=O)c(Nc4ccc(N5CCN(CC6CCN(c7ccc(NC8CCC(=O)NC8=O)c8c7OCO8)C6)CC5)c(F)c4)n3)C2)C1=O.

What is the InChIKey of 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The InChIKey is SMSZNPUDTOCDOY-KLBSBCFPSA-N. The full InChI is InChI=1S/C40H50FN13O6/c1-49-13-18-54(40(49)58)26-3-2-11-53(22-26)39-46-37(33(36(42)56)47-48-39)43-25-4-7-30(27(41)19-25)51-16-14-50(15-17-51)20-24-10-12-52(21-24)31-8-5-28(34-35(31)60-23-59-34)44-29-6-9-32(55)45-38(29)57/h4-5,7-8,19,24,26,29,44H,2-3,6,9-18,20-23H2,1H3,(H2,42,56)(H,43,46,48)(H,45,55,57)/t24?,26-,29?/m1/s1.

What are the key properties of 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 827.92 g/mol, XLogP of 1.78, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[[1-[7-[(2,6-dioxopiperidin-3-yl)amino]-1,3-benzodioxol-4-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-3-fluoroanilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 167283010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).